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Molecule
4,5-Dibromo-2-Thiophenecarboxylic Acid
CAS: 6324-10-3 · C5H2Br2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6324-10-3
- Molecular Formula
- C5H2Br2O2S
- Molecular Mass
- 285.94 g/mol
Identifiers
CAS Registry Number
6324-10-3
SMILES
O=C(O)c1cc(Br)c(Br)s1
InChI Key
USFXRYVNRUMABJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
Names and Synonyms
- 4,5-Dibromo-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 4,5-dibromo- Synonym
- 4,5-Dibromo-2-thiophenecarboxylic acid Synonym
- 2,3-Dibromo-5-thiophenecarboxylic acid Synonym
- NSC 30091 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.94 g/mol | CAS Common Chemistry |
| 285.94399999999996 g/mol | RDKit | |
| 285.944 g/mol | RDKit | |
| 285.937 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(Br)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=USFXRYVNRUMABJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | 4,5-Dibromo-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9713000000000003 | RDKit |
| 2.9713 | RDKit | |
| Molar Refractivity | 46.6783 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.81422450400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 285.94 g/mol. Edit any field — others recompute live.
